3-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 43663
• Molecular Formular: C15H11ClN2OS
• Molecular Mass: 302.77864
• Monoisotopic Mass: 302.02806166
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)c1c(c(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1C)n1c(=S)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C15H11ClN2OS/c1-9-11(16)6-4-8-13(9)18-14(19)10-5-2-3-7-12(10)17-15(18)20/h2-8H,1H3,(H,17,20)
• InChIKey: SMZLGTJMCJQGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-chloro-2-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
• Synonyms: 3-(3-Chloro-2-methylphenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone; 3-(3-Chloro-2-methylphenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone; 3-(3-Chloro-2-methylphenyl)-2-thioxo-2,3-dihydro-1H-quinazolin-4-one

Database IDs

• CAS Number: 81066-84-4
• MDL Number: MFCD03460995
• PubChem SID: 162048426
• PubChem CID: 2360864

CALCULATED PROPERTIES

• Acid pKa: 8.141693
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6349773
• LogD (pH = 7.4): 4.5674763
• Log P: 4.6359177
• Molar Refractivity: 86.2873 cm^3
• Polarizability: 32.246887 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288 °C; 286-288°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%